[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate

C32H42O5 — CID 142282177

IUPAC[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC)COC1CC=C(c2ccc(-c3ccc(CCCCC)cc3)cc2)CC1
InChIInChI=1S/C32H42O5/c1-4-5-6-7-25-8-10-27(11-9-25)28-12-14-29(15-13-28)30-16-18-31(19-17-30)36-22-26(21-35-3)23-37-32(34)24(2)20-33/h8-16,26,31,33H,2,4-7,17-23H2,1,3H3
InChIKeyAVGUODNSOZVWQD-UHFFFAOYSA-N
MW506.68 g/mol
LogP6.39
Rot. Bonds15

About [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate

[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 142282177) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID142282177
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC)COC1CC=C(c2ccc(-c3ccc(CCCCC)cc3)cc2)CC1
InChIInChI=1S/C32H42O5/c1-4-5-6-7-25-8-10-27(11-9-25)28-12-14-29(15-13-28)30-16-18-31(19-17-30)36-22-26(21-35-3)23-37-32(34)24(2)20-33/h8-16,26,31,33H,2,4-7,17-23H2,1,3H3
InChIKeyAVGUODNSOZVWQD-UHFFFAOYSA-N
XLogP6.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245839
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245641
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711016
[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246720
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246660
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665
[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246752
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate (CID 142282177) is [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC)COC1CC=C(c2ccc(-c3ccc(CCCCC)cc3)cc2)CC1.
What is the InChIKey of [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is AVGUODNSOZVWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O5/c1-4-5-6-7-25-8-10-27(11-9-25)28-12-14-29(15-13-28)30-16-18-31(19-17-30)36-22-26(21-35-3)23-37-32(34)24(2)20-33/h8-16,26,31,33H,2,4-7,17-23H2,1,3H3.
What are the key properties of [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate?
[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 506.68 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 142282177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).